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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.738616 |
| Energy at 298.15K | -188.745996 |
| HF Energy | -188.092863 |
| Nuclear repulsion energy | 119.070800 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3171 | 3041 | 0.00 | |||
| 2 | Ag | 3057 | 2932 | 0.00 | |||
| 3 | Ag | 1559 | 1495 | 0.00 | |||
| 4 | Ag | 1461 | 1401 | 0.00 | |||
| 5 | Ag | 1393 | 1336 | 0.00 | |||
| 6 | Ag | 1208 | 1158 | 0.00 | |||
| 7 | Ag | 933 | 895 | 0.00 | |||
| 8 | Ag | 596 | 572 | 0.00 | |||
| 9 | Au | 3166 | 3036 | 17.79 | |||
| 10 | Au | 1467 | 1407 | 15.65 | |||
| 11 | Au | 1131 | 1084 | 2.53 | |||
| 12 | Au | 287 | 275 | 6.49 | |||
| 13 | Au | 150 | 144 | 1.44 | |||
| 14 | Bg | 3167 | 3037 | 0.00 | |||
| 15 | Bg | 1467 | 1407 | 0.00 | |||
| 16 | Bg | 1034 | 992 | 0.00 | |||
| 17 | Bg | 206 | 198 | 0.00 | |||
| 18 | Bu | 3170 | 3040 | 24.02 | |||
| 19 | Bu | 3057 | 2931 | 42.00 | |||
| 20 | Bu | 1472 | 1412 | 25.50 | |||
| 21 | Bu | 1400 | 1343 | 2.24 | |||
| 22 | Bu | 1128 | 1081 | 2.28 | |||
| 23 | Bu | 1046 | 1003 | 5.71 | |||
| 24 | Bu | 355 | 340 | 14.55 |
| A | B | C |
|---|---|---|
| 1.35242 | 0.14709 | 0.13967 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.381 | 0.504 | 0.000 |
| N2 | -0.381 | -0.504 | 0.000 |
| C3 | -0.381 | 1.764 | 0.000 |
| C4 | 0.381 | -1.764 | 0.000 |
| H5 | -1.467 | 1.582 | 0.000 |
| H6 | 1.467 | -1.582 | 0.000 |
| H7 | -0.077 | 2.336 | 0.890 |
| H8 | -0.077 | 2.336 | -0.890 |
| H9 | 0.077 | -2.336 | 0.890 |
| H10 | 0.077 | -2.336 | -0.890 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2629 | 1.4717 | 2.2674 | 2.1391 | 2.3520 | 2.0878 | 2.0878 | 2.9918 | 2.9918 | N2 | 1.2629 | 2.2674 | 1.4717 | 2.3520 | 2.1391 | 2.9918 | 2.9918 | 2.0878 | 2.0878 | C3 | 1.4717 | 2.2674 | 3.6082 | 1.1015 | 3.8218 | 1.1008 | 1.1008 | 4.2202 | 4.2202 | C4 | 2.2674 | 1.4717 | 3.6082 | 3.8218 | 1.1015 | 4.2202 | 4.2202 | 1.1008 | 1.1008 | H5 | 2.1391 | 2.3520 | 1.1015 | 3.8218 | 4.3151 | 1.8146 | 1.8146 | 4.3046 | 4.3046 | H6 | 2.3520 | 2.1391 | 3.8218 | 1.1015 | 4.3151 | 4.3046 | 4.3046 | 1.8146 | 1.8146 | H7 | 2.0878 | 2.9918 | 1.1008 | 4.2202 | 1.8146 | 4.3046 | 1.7791 | 4.6754 | 5.0025 | H8 | 2.0878 | 2.9918 | 1.1008 | 4.2202 | 1.8146 | 4.3046 | 1.7791 | 5.0025 | 4.6754 | H9 | 2.9918 | 2.0878 | 4.2202 | 1.1008 | 4.3046 | 1.8146 | 4.6754 | 5.0025 | 1.7791 | H10 | 2.9918 | 2.0878 | 4.2202 | 1.1008 | 4.3046 | 1.8146 | 5.0025 | 4.6754 | 1.7791 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.804 | N1 | C3 | H5 | 111.657 | |
| N1 | C3 | H7 | 107.629 | N1 | C3 | H8 | 107.629 | |
| N2 | N1 | C3 | 111.804 | N2 | C4 | H6 | 111.657 | |
| N2 | C4 | H9 | 107.629 | N2 | C4 | H10 | 107.629 | |
| H5 | C3 | H7 | 110.964 | H5 | C3 | H8 | 110.964 | |
| H6 | C4 | H9 | 110.964 | H6 | C4 | H10 | 110.964 | |
| H7 | C3 | H8 | 107.822 | H9 | C4 | H10 | 107.822 |